#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211246
loop_
_publ_author_name
'Guo, Xianmin'
'Guo, Huadong'
'Zou, Hengye'
'Qi, Yanjuan'
'Chen, Ruizhan'
_publ_section_title
;
 Five new coordination polymers based on a semi-rigid dicarboxylic acid
 and versatile N-donor ligands: synthesis, characterization and properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9112
_journal_paper_doi               10.1039/c3ce41623b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C84 H54 Mn3 N4 O19'
_chemical_formula_sum            'C84 H54 Mn3 N4 O19'
_chemical_formula_weight         1588.13
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6960(10)
_cell_angle_beta                 90.3450(10)
_cell_angle_gamma                95.7970(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0578(5)
_cell_length_b                   11.4735(5)
_cell_length_c                   28.3323(12)
_cell_measurement_reflns_used    13868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     3563.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19737
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                10358
_reflns_number_total             13868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41623b.txt
_cod_data_source_block           cncnc7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.4306(3) 0.3528(3) 0.47326(11) 0.0534(8) Uani 1 1 d .
H1 H -0.3722 0.4096 0.4635 0.064 Uiso 1 1 calc R
C2 C -0.5491(3) 0.3511(3) 0.45602(12) 0.0641(9) Uani 1 1 d .
H2 H -0.5690 0.4065 0.4359 0.077 Uiso 1 1 calc R
C3 C -0.6349(3) 0.2677(3) 0.46906(11) 0.0568(8) Uani 1 1 d .
H3 H -0.7140 0.2644 0.4573 0.068 Uiso 1 1 calc R
C4 C -0.6043(2) 0.1862(2) 0.50028(9) 0.0397(6) Uani 1 1 d .
C5 C -0.6894(2) 0.0976(3) 0.51653(10) 0.0470(7) Uani 1 1 d .
H5 H -0.7687 0.0890 0.5047 0.056 Uiso 1 1 calc R
C6 C -0.6578(2) 0.0258(2) 0.54869(11) 0.0468(7) Uani 1 1 d .
H6 H -0.7157 -0.0308 0.5590 0.056 Uiso 1 1 calc R
C7 C -0.5364(2) 0.0353(2) 0.56735(9) 0.0390(6) Uani 1 1 d .
C8 C -0.5002(3) -0.0349(2) 0.60194(11) 0.0527(8) Uani 1 1 d .
H8 H -0.5561 -0.0898 0.6144 0.063 Uiso 1 1 calc R
C9 C -0.3819(3) -0.0220(3) 0.61716(11) 0.0539(8) Uani 1 1 d .
H9 H -0.3567 -0.0679 0.6402 0.065 Uiso 1 1 calc R
C10 C -0.2991(2) 0.0605(2) 0.59798(9) 0.0428(6) Uani 1 1 d .
H10 H -0.2183 0.0668 0.6081 0.051 Uiso 1 1 calc R
C11 C -0.4488(2) 0.1189(2) 0.55080(8) 0.0304(5) Uani 1 1 d .
C12 C -0.4829(2) 0.1963(2) 0.51696(8) 0.0326(5) Uani 1 1 d .
C13 C 0.7917(3) -0.3540(3) 1.06172(11) 0.0544(8) Uani 1 1 d .
H13 H 0.8698 -0.3182 1.0578 0.065 Uiso 1 1 calc R
C14 C 0.7757(4) -0.4493(3) 1.09006(12) 0.0651(9) Uani 1 1 d .
H14 H 0.8420 -0.4750 1.1051 0.078 Uiso 1 1 calc R
C15 C 0.6624(4) -0.5031(3) 1.09517(11) 0.0619(9) Uani 1 1 d .
H15 H 0.6508 -0.5671 1.1133 0.074 Uiso 1 1 calc R
C16 C 0.5637(3) -0.4635(2) 1.07355(9) 0.0477(7) Uani 1 1 d .
C17 C 0.4400(3) -0.5168(3) 1.07593(10) 0.0588(9) Uani 1 1 d .
H17 H 0.4238 -0.5827 1.0928 0.071 Uiso 1 1 calc R
C18 C 0.3485(3) -0.4740(3) 1.05454(11) 0.0600(9) Uani 1 1 d .
H18 H 0.2699 -0.5099 1.0573 0.072 Uiso 1 1 calc R
C19 C 0.3685(3) -0.3741(3) 1.02751(9) 0.0473(7) Uani 1 1 d .
C20 C 0.2752(3) -0.3252(3) 1.00441(10) 0.0560(8) Uani 1 1 d .
H20 H 0.1952 -0.3583 1.0062 0.067 Uiso 1 1 calc R
C21 C 0.3015(3) -0.2299(3) 0.97946(10) 0.0544(8) Uani 1 1 d .
H21 H 0.2399 -0.1960 0.9648 0.065 Uiso 1 1 calc R
C22 C 0.4230(2) -0.1836(3) 0.97627(9) 0.0447(7) Uani 1 1 d .
H22 H 0.4404 -0.1187 0.9589 0.054 Uiso 1 1 calc R
C23 C 0.4873(2) -0.3213(2) 1.02285(8) 0.0374(6) Uani 1 1 d .
C24 C 0.5864(2) -0.3659(2) 1.04600(8) 0.0389(6) Uani 1 1 d .
C25 C 0.7867(2) -0.0591(2) 1.07947(8) 0.0359(6) Uani 1 1 d .
C26 C 0.8327(2) -0.0587(2) 1.12914(8) 0.0344(5) Uani 1 1 d .
C27 C 0.7515(3) -0.0929(3) 1.16370(9) 0.0460(7) Uani 1 1 d .
H27 H 0.6686 -0.1037 1.1569 0.055 Uiso 1 1 calc R
C28 C 0.7939(3) -0.1109(3) 1.20835(9) 0.0521(7) Uani 1 1 d .
H28 H 0.7398 -0.1348 1.2315 0.062 Uiso 1 1 calc R
C29 C 0.9157(3) -0.0934(2) 1.21817(9) 0.0460(7) Uani 1 1 d .
C30 C 0.9964(3) -0.0524(3) 1.18535(10) 0.0537(8) Uani 1 1 d .
H30 H 1.0784 -0.0355 1.1932 0.064 Uiso 1 1 calc R
C31 C 0.9549(3) -0.0364(3) 1.14040(9) 0.0468(7) Uani 1 1 d .
H31 H 1.0095 -0.0106 1.1177 0.056 Uiso 1 1 calc R
C32 C 0.9889(3) -0.2264(2) 1.26891(8) 0.0427(6) Uani 1 1 d .
C33 C 1.0702(3) -0.2352(3) 1.30522(9) 0.0487(7) Uani 1 1 d .
H33 H 1.1078 -0.1676 1.3217 0.058 Uiso 1 1 calc R
C34 C 1.0957(3) -0.3440(3) 1.31693(10) 0.0584(8) Uani 1 1 d .
H34 H 1.1497 -0.3499 1.3417 0.070 Uiso 1 1 calc R
C35 C 1.0415(3) -0.4453(3) 1.29212(10) 0.0555(8) Uani 1 1 d .
H35 H 1.0576 -0.5191 1.3003 0.067 Uiso 1 1 calc R
C36 C 0.9634(2) -0.4342(2) 1.25523(9) 0.0419(6) Uani 1 1 d .
C37 C 0.9361(2) -0.3254(2) 1.24279(8) 0.0418(6) Uani 1 1 d .
H37 H 0.8835 -0.3194 1.2175 0.050 Uiso 1 1 calc R
C38 C 1.0731(2) -0.5677(2) 1.18098(9) 0.0399(6) Uani 1 1 d .
H38 H 1.1255 -0.5141 1.1997 0.048 Uiso 1 1 calc R
C39 C 1.1150(2) -0.6270(2) 1.14051(9) 0.0405(6) Uani 1 1 d .
H39 H 1.1960 -0.6122 1.1322 0.049 Uiso 1 1 calc R
C40 C 1.0385(2) -0.7079(2) 1.11226(8) 0.0338(5) Uani 1 1 d .
C41 C 0.9181(2) -0.7301(2) 1.12645(9) 0.0428(6) Uani 1 1 d .
H41 H 0.8656 -0.7857 1.1087 0.051 Uiso 1 1 calc R
C42 C 0.8760(2) -0.6713(2) 1.16610(10) 0.0441(6) Uani 1 1 d .
H42 H 0.7955 -0.6868 1.1749 0.053 Uiso 1 1 calc R
C43 C 0.9530(2) -0.5892(2) 1.19299(8) 0.0350(6) Uani 1 1 d .
C44 C 0.9182(2) -0.2282(2) 0.93183(9) 0.0373(6) Uani 1 1 d .
C45 C -0.1896(2) 0.2652(2) 0.38399(8) 0.0311(5) Uani 1 1 d .
C46 C -0.1705(2) 0.1575(2) 0.36127(9) 0.0386(6) Uani 1 1 d .
H46 H -0.1323 0.1040 0.3776 0.046 Uiso 1 1 calc R
C47 C -0.2068(2) 0.1281(2) 0.31498(9) 0.0422(6) Uani 1 1 d .
H47 H -0.1903 0.0565 0.2999 0.051 Uiso 1 1 calc R
C48 C -0.2673(2) 0.2043(2) 0.29106(9) 0.0429(6) Uani 1 1 d .
C49 C -0.2860(3) 0.3119(3) 0.31228(10) 0.0594(9) Uani 1 1 d .
H49 H -0.3256 0.3642 0.2959 0.071 Uiso 1 1 calc R
C50 C -0.2457(3) 0.3429(2) 0.35862(10) 0.0516(7) Uani 1 1 d .
H50 H -0.2565 0.4171 0.3727 0.062 Uiso 1 1 calc R
C51 C -0.4140(3) 0.1778(2) 0.22644(9) 0.0429(6) Uani 1 1 d .
C52 C -0.5156(3) 0.1850(3) 0.25387(10) 0.0517(7) Uani 1 1 d .
H52 H -0.5095 0.1888 0.2867 0.062 Uiso 1 1 calc R
C53 C -0.6264(3) 0.1864(3) 0.23165(10) 0.0541(8) Uani 1 1 d .
C54 C -0.6375(3) 0.1809(3) 0.18319(11) 0.0607(8) Uani 1 1 d .
H54 H -0.7128 0.1835 0.1688 0.073 Uiso 1 1 calc R
C55 C -0.5356(3) 0.1714(3) 0.15652(10) 0.0572(8) Uani 1 1 d .
H55 H -0.5425 0.1662 0.1237 0.069 Uiso 1 1 calc R
C56 C -0.4239(3) 0.1695(2) 0.17734(9) 0.0481(7) Uani 1 1 d .
H56 H -0.3554 0.1627 0.1588 0.058 Uiso 1 1 calc R
C57 C -0.1576(2) 0.2945(2) 0.43570(8) 0.0316(5) Uani 1 1 d .
C58 C -0.2566(3) 0.7405(3) 0.70300(10) 0.0517(7) Uani 1 1 d .
C59 C -0.1713(3) 0.7780(3) 0.67075(11) 0.0532(8) Uani 1 1 d .
H59 H -0.1272 0.8514 0.6760 0.064 Uiso 1 1 calc R
C60 C -0.1522(2) 0.7059(2) 0.63068(10) 0.0426(6) Uani 1 1 d .
H60 H -0.0963 0.7319 0.6084 0.051 Uiso 1 1 calc R
C61 C -0.2154(2) 0.5946(2) 0.62315(8) 0.0308(5) Uani 1 1 d .
C62 C -0.2995(2) 0.5578(2) 0.65647(9) 0.0390(6) Uani 1 1 d .
H62 H -0.3420 0.4834 0.6519 0.047 Uiso 1 1 calc R
C63 C -0.3208(3) 0.6305(3) 0.69629(9) 0.0475(7) Uani 1 1 d .
H63 H -0.3778 0.6057 0.7183 0.057 Uiso 1 1 calc R
C64 C -0.1907(2) 0.5157(2) 0.58028(8) 0.0337(5) Uani 1 1 d .
C65 C 0.0245(2) 0.26664(19) 0.56380(8) 0.0276(5) Uani 1 1 d .
C66 C 0.1431(2) 0.2660(2) 0.58857(8) 0.0286(5) Uani 1 1 d .
C67 C 0.1573(2) 0.1848(2) 0.62167(8) 0.0352(6) Uani 1 1 d .
H67 H 0.0935 0.1285 0.6272 0.042 Uiso 1 1 calc R
C68 C 0.2657(3) 0.1879(3) 0.64611(9) 0.0455(7) Uani 1 1 d .
H68 H 0.2751 0.1350 0.6687 0.055 Uiso 1 1 calc R
C69 C 0.3600(2) 0.2702(3) 0.63686(10) 0.0443(7) Uani 1 1 d .
C70 C 0.3496(2) 0.3494(2) 0.60367(10) 0.0457(7) Uani 1 1 d .
H70 H 0.4147 0.4035 0.5975 0.055 Uiso 1 1 calc R
C71 C 0.2399(2) 0.3471(2) 0.57966(9) 0.0372(6) Uani 1 1 d .
H71 H 0.2312 0.4006 0.5573 0.045 Uiso 1 1 calc R
C72 C 0.4773(2) 0.3264(2) 0.70639(9) 0.0419(6) Uani 1 1 d .
C73 C 0.3907(2) 0.3941(2) 0.72526(9) 0.0447(7) Uani 1 1 d .
H73 H 0.3208 0.4023 0.7080 0.054 Uiso 1 1 calc R
C74 C 0.4092(3) 0.4496(3) 0.77022(10) 0.0627(9) Uani 1 1 d .
H74 H 0.3507 0.4949 0.7833 0.075 Uiso 1 1 calc R
C75 C 0.5128(3) 0.4391(3) 0.79594(11) 0.0669(9) Uani 1 1 d .
H75 H 0.5258 0.4785 0.8258 0.080 Uiso 1 1 calc R
C76 C 0.5967(3) 0.3690(3) 0.77654(10) 0.0517(8) Uani 1 1 d .
C77 C 0.5813(2) 0.3127(2) 0.73216(10) 0.0476(7) Uani 1 1 d .
H77 H 0.6392 0.2661 0.7195 0.057 Uiso 1 1 calc R
C78 C 0.7068(2) 0.2825(2) 0.83512(9) 0.0440(7) Uani 1 1 d .
C79 C 0.8173(2) 0.2845(2) 0.85849(9) 0.0448(7) Uani 1 1 d .
H79 H 0.8827 0.3372 0.8513 0.054 Uiso 1 1 calc R
C80 C 0.8288(2) 0.2073(2) 0.89253(9) 0.0417(6) Uani 1 1 d .
H80 H 0.9028 0.2086 0.9084 0.050 Uiso 1 1 calc R
C81 C 0.7328(2) 0.1277(2) 0.90369(8) 0.0332(5) Uani 1 1 d .
C82 C 0.6221(2) 0.1297(2) 0.88097(9) 0.0429(6) Uani 1 1 d .
H82 H 0.5558 0.0787 0.8888 0.052 Uiso 1 1 calc R
C83 C 0.6089(2) 0.2070(3) 0.84668(10) 0.0511(8) Uani 1 1 d .
H83 H 0.5341 0.2078 0.8315 0.061 Uiso 1 1 calc R
C84 C 0.7509(2) 0.0422(2) 0.93954(8) 0.0356(6) Uani 1 1 d .
N1 N -0.39649(18) 0.27819(18) 0.50272(7) 0.0367(5) Uani 1 1 d .
N2 N -0.33028(17) 0.13025(17) 0.56600(7) 0.0317(4) Uani 1 1 d .
N3 N 0.51441(19) -0.22735(18) 0.99669(7) 0.0358(5) Uani 1 1 d .
N4 N 0.7000(2) -0.31333(19) 1.04047(7) 0.0408(5) Uani 1 1 d .
O1 O 0.86146(16) -0.08140(16) 1.04601(6) 0.0430(4) Uani 1 1 d .
O2 O 0.67893(18) -0.04996(18) 1.07074(7) 0.0530(5) Uani 1 1 d .
O1W O -0.9491(2) 0.0689(2) 0.44639(9) 0.0854(7) Uiso 1 1 d .
O3 O 0.9610(2) -0.11350(17) 1.26265(6) 0.0618(6) Uani 1 1 d .
O4 O 0.90048(17) -0.53368(16) 1.23142(7) 0.0490(5) Uani 1 1 d .
O5 O 0.99642(17) -0.16182(16) 0.95621(7) 0.0501(5) Uani 1 1 d .
O6 O 0.80699(17) -0.24608(16) 0.94163(6) 0.0476(5) Uani 1 1 d .
O7 O -0.14577(16) 0.39971(14) 0.45215(6) 0.0439(4) Uani 1 1 d .
O8 O -0.15314(15) 0.20959(14) 0.46120(6) 0.0359(4) Uani 1 1 d .
O9 O -0.29853(18) 0.1708(2) 0.24392(6) 0.0590(6) Uani 1 1 d .
O10 O -0.7335(2) 0.1831(2) 0.25751(8) 0.0843(8) Uani 1 1 d .
O11 O -0.13028(17) 0.56058(16) 0.54781(6) 0.0468(5) Uani 1 1 d .
O12 O -0.23339(16) 0.40954(16) 0.57956(6) 0.0423(4) Uani 1 1 d .
O13 O 0.00723(16) 0.34960(14) 0.53893(6) 0.0388(4) Uani 1 1 d .
O14 O -0.05870(15) 0.18540(15) 0.56842(6) 0.0391(4) Uani 1 1 d .
O15 O 0.47080(18) 0.2716(2) 0.66128(8) 0.0650(6) Uani 1 1 d .
O16 O 0.70503(18) 0.3614(2) 0.80107(8) 0.0694(7) Uani 1 1 d .
O17 O 0.85518(17) 0.04614(18) 0.95761(6) 0.0499(5) Uani 1 1 d .
O18 O 0.66255(17) -0.02889(16) 0.94956(6) 0.0449(4) Uani 1 1 d .
Mn1 Mn -0.20481(3) 0.26612(3) 0.532262(12) 0.02888(9) Uani 1 1 d .
Mn2 Mn 0.0000 0.5000 0.5000 0.02483(11) Uani 1 2 d S
Mn3 Mn 0.71095(3) -0.15389(3) 0.994849(12) 0.03209(10) Uani 1 1 d .
Mn4 Mn 1.0000 0.0000 1.0000 0.02779(12) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.7(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.0(3) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.9(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C12 117.2(3) . .
C3 C4 C5 123.4(2) . .
C12 C4 C5 119.3(2) . .
C6 C5 C4 121.4(2) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.9(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C11 117.8(2) . .
C8 C7 C6 123.0(3) . .
C11 C7 C6 119.2(3) . .
C9 C8 C7 119.3(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.6(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 122.9(3) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 122.3(2) . .
N2 C11 C12 117.9(2) . .
C7 C11 C12 119.8(2) . .
N1 C12 C4 122.6(2) . .
N1 C12 C11 118.2(2) . .
C4 C12 C11 119.3(2) . .
N4 C13 C14 122.5(3) . .
N4 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C15 C14 C13 119.0(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C24 117.5(3) . .
C15 C16 C17 124.5(3) . .
C24 C16 C17 118.0(3) . .
C18 C17 C16 121.7(3) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 121.5(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C23 C19 C20 117.1(3) . .
C23 C19 C18 119.1(3) . .
C20 C19 C18 123.8(3) . .
C21 C20 C19 120.2(3) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 118.8(3) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N3 C22 C21 123.4(3) . .
N3 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N3 C23 C19 122.8(3) . .
N3 C23 C24 117.3(2) . .
C19 C23 C24 120.0(2) . .
N4 C24 C16 121.9(3) . .
N4 C24 C23 118.3(2) . .
C16 C24 C23 119.8(3) . .
O2 C25 O1 121.1(2) . .
O2 C25 C26 121.4(2) . .
O1 C25 C26 117.1(2) . .
C31 C26 C27 119.4(2) . .
C31 C26 C25 121.7(2) . .
C27 C26 C25 118.6(2) . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 119.6(3) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 121.1(2) . .
C28 C29 O3 120.7(3) . .
C30 C29 O3 118.2(3) . .
C29 C30 C31 119.5(3) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C26 C31 C30 120.2(3) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C37 120.9(3) . .
C33 C32 O3 115.4(3) . .
C37 C32 O3 123.7(2) . .
C34 C33 C32 119.8(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.6(3) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 118.6(3) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C35 C36 C37 122.0(3) . .
C35 C36 O4 120.4(3) . .
C37 C36 O4 117.4(2) . .
C32 C37 C36 118.1(2) . .
C32 C37 H37 120.9 . .
C36 C37 H37 120.9 . .
C43 C38 C39 119.1(2) . .
C43 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C40 C39 C38 121.4(2) . .
C40 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
C39 C40 C41 117.7(2) . .
C39 C40 C44 122.2(2) . 2_747
C41 C40 C44 120.1(2) . 2_747
C42 C41 C40 121.1(2) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C41 C42 C43 120.1(2) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C38 C43 O4 124.4(2) . .
C38 C43 C42 120.5(2) . .
O4 C43 C42 115.2(2) . .
O5 C44 O6 125.3(2) . .
O5 C44 C40 117.0(2) . 2_747
O6 C44 C40 117.7(2) . 2_747
C50 C45 C46 117.9(2) . .
C50 C45 C57 120.7(2) . .
C46 C45 C57 121.3(2) . .
C47 C46 C45 121.2(2) . .
C47 C46 H46 119.4 . .
C45 C46 H46 119.4 . .
C48 C47 C46 120.0(2) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C49 C48 C47 120.1(2) . .
C49 C48 O9 122.5(3) . .
C47 C48 O9 117.2(2) . .
C48 C49 C50 119.6(3) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C45 C50 C49 121.0(3) . .
C45 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C52 C51 O9 124.6(2) . .
C52 C51 C56 120.5(3) . .
O9 C51 C56 114.9(2) . .
C51 C52 C53 118.6(3) . .
C51 C52 H52 120.7 . .
C53 C52 H52 120.7 . .
C54 C53 C52 121.7(3) . .
C54 C53 O10 117.2(3) . .
C52 C53 O10 120.9(3) . .
C55 C54 C53 118.8(3) . .
C55 C54 H54 120.6 . .
C53 C54 H54 120.6 . .
C54 C55 C56 121.2(3) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C55 C56 C51 119.3(3) . .
C55 C56 H56 120.4 . .
C51 C56 H56 120.4 . .
O7 C57 O8 122.9(2) . .
O7 C57 C45 119.5(2) . .
O8 C57 C45 117.4(2) . .
O10 C58 C59 115.2(3) 2_466 .
O10 C58 C63 123.8(3) 2_466 .
C59 C58 C63 120.9(3) . .
C58 C59 C60 119.5(3) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.3 . .
C59 C60 C61 120.8(3) . .
C59 C60 H60 119.6 . .
C61 C60 H60 119.6 . .
C62 C61 C60 118.8(2) . .
C62 C61 C64 121.0(2) . .
C60 C61 C64 120.2(2) . .
C63 C62 C61 120.7(3) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C58 C63 C62 119.3(3) . .
C58 C63 H63 120.3 . .
C62 C63 H63 120.3 . .
O11 C64 O12 125.2(2) . .
O11 C64 C61 117.6(2) . .
O12 C64 C61 117.2(2) . .
O14 C65 O13 120.4(2) . .
O14 C65 C66 119.8(2) . .
O13 C65 C66 119.7(2) . .
C71 C66 C67 119.4(2) . .
C71 C66 C65 120.5(2) . .
C67 C66 C65 120.1(2) . .
C68 C67 C66 119.9(2) . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C67 119.4(2) . .
C69 C68 H68 120.3 . .
C67 C68 H68 120.3 . .
C70 C69 C68 121.8(2) . .
C70 C69 O15 119.0(3) . .
C68 C69 O15 119.1(3) . .
C69 C70 C71 118.6(3) . .
C69 C70 H70 120.7 . .
C71 C70 H70 120.7 . .
C70 C71 C66 120.8(2) . .
C70 C71 H71 119.6 . .
C66 C71 H71 119.6 . .
O15 C72 C73 123.9(2) . .
O15 C72 C77 115.3(2) . .
C73 C72 C77 120.8(3) . .
C72 C73 C74 119.1(3) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
C75 C74 C73 121.0(3) . .
C75 C74 H74 119.5 . .
C73 C74 H74 119.5 . .
C74 C75 C76 118.6(3) . .
C74 C75 H75 120.7 . .
C76 C75 H75 120.7 . .
C77 C76 C75 121.8(3) . .
C77 C76 O16 118.5(3) . .
C75 C76 O16 119.5(3) . .
C76 C77 C72 118.6(3) . .
C76 C77 H77 120.7 . .
C72 C77 H77 120.7 . .
C83 C78 O16 124.8(2) . .
C83 C78 C79 120.6(2) . .
O16 C78 C79 114.6(2) . .
C80 C79 C78 119.0(2) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
C79 C80 C81 121.5(2) . .
C79 C80 H80 119.2 . .
C81 C80 H80 119.2 . .
C82 C81 C80 118.5(2) . .
C82 C81 C84 121.8(2) . .
C80 C81 C84 119.7(2) . .
C81 C82 C83 120.6(2) . .
C81 C82 H82 119.7 . .
C83 C82 H82 119.7 . .
C78 C83 C82 119.7(2) . .
C78 C83 H83 120.2 . .
C82 C83 H83 120.2 . .
O17 C84 O18 124.1(2) . .
O17 C84 C81 116.9(2) . .
O18 C84 C81 118.9(2) . .
C1 N1 C12 117.5(2) . .
C1 N1 Mn1 127.77(18) . .
C12 N1 Mn1 114.68(15) . .
C10 N2 C11 118.1(2) . .
C10 N2 Mn1 126.12(17) . .
C11 N2 Mn1 115.81(15) . .
C22 N3 C23 117.6(2) . .
C22 N3 Mn3 125.18(18) . .
C23 N3 Mn3 117.09(17) . .
C13 N4 C24 118.6(2) . .
C13 N4 Mn3 126.5(2) . .
C24 N4 Mn3 114.80(17) . .
C25 O1 Mn4 143.61(17) . .
C25 O1 Mn3 92.79(15) . .
Mn4 O1 Mn3 103.18(6) . .
C25 O2 Mn3 86.47(15) . .
C32 O3 C29 117.1(2) . .
C43 O4 C36 119.3(2) . .
C44 O5 Mn4 136.42(18) . .
C44 O6 Mn3 127.52(17) . .
C57 O7 Mn2 130.53(15) . .
C57 O8 Mn1 108.32(14) . .
C51 O9 C48 121.7(2) . .
C58 O10 C53 120.7(2) 2_466 .
C64 O11 Mn2 133.99(16) . .
C64 O12 Mn1 130.38(16) . .
C65 O13 Mn2 172.75(16) . .
C65 O13 Mn1 86.73(14) . .
Mn2 O13 Mn1 100.32(6) . .
C65 O14 Mn1 96.77(13) . .
C72 O15 C69 116.4(2) . .
C78 O16 C76 119.1(2) . .
C84 O17 Mn4 159.12(19) . .
C84 O18 Mn3 113.11(15) . .
O12 Mn1 O8 145.72(7) . .
O12 Mn1 O14 102.53(7) . .
O8 Mn1 O14 95.50(6) . .
O12 Mn1 N2 97.44(7) . .
O8 Mn1 N2 113.34(7) . .
O14 Mn1 N2 84.19(6) . .
O12 Mn1 N1 87.06(7) . .
O8 Mn1 N1 87.77(7) . .
O14 Mn1 N1 156.47(7) . .
N2 Mn1 N1 73.19(7) . .
O12 Mn1 O13 83.46(6) . .
O8 Mn1 O13 83.13(6) . .
O14 Mn1 O13 55.54(6) . .
N2 Mn1 O13 138.47(6) . .
N1 Mn1 O13 147.85(6) . .
O11 Mn2 O11 180.00(7) 2_566 .
O11 Mn2 O13 90.77(7) 2_566 .
O11 Mn2 O13 89.23(7) . .
O11 Mn2 O13 89.23(7) 2_566 2_566
O11 Mn2 O13 90.77(7) . 2_566
O13 Mn2 O13 180.00(7) . 2_566
O11 Mn2 O7 91.95(7) 2_566 2_566
O11 Mn2 O7 88.05(7) . 2_566
O13 Mn2 O7 90.16(6) . 2_566
O13 Mn2 O7 89.84(6) 2_566 2_566
O11 Mn2 O7 88.05(7) 2_566 .
O11 Mn2 O7 91.95(7) . .
O13 Mn2 O7 89.84(6) . .
O13 Mn2 O7 90.16(6) 2_566 .
O7 Mn2 O7 180.0 2_566 .
O18 Mn3 O6 93.75(7) . .
O18 Mn3 O1 112.58(7) . .
O6 Mn3 O1 101.78(7) . .
O18 Mn3 N3 89.45(7) . .
O6 Mn3 N3 111.56(7) . .
O1 Mn3 N3 138.66(7) . .
O18 Mn3 N4 161.77(8) . .
O6 Mn3 N4 90.96(7) . .
O1 Mn3 N4 83.55(7) . .
N3 Mn3 N4 72.46(8) . .
O18 Mn3 O2 99.80(7) . .
O6 Mn3 O2 157.14(7) . .
O1 Mn3 O2 55.98(6) . .
N3 Mn3 O2 87.05(7) . .
N4 Mn3 O2 81.89(7) . .
O17 Mn4 O17 180.000(1) 2_757 .
O17 Mn4 O5 91.65(7) 2_757 .
O17 Mn4 O5 88.35(8) . .
O17 Mn4 O5 88.35(8) 2_757 2_757
O17 Mn4 O5 91.65(7) . 2_757
O5 Mn4 O5 180.000(1) . 2_757
O17 Mn4 O1 92.17(7) 2_757 .
O17 Mn4 O1 87.83(7) . .
O5 Mn4 O1 90.26(7) . .
O5 Mn4 O1 89.74(7) 2_757 .
O17 Mn4 O1 87.83(7) 2_757 2_757
O17 Mn4 O1 92.17(7) . 2_757
O5 Mn4 O1 89.74(7) . 2_757
O5 Mn4 O1 90.26(7) 2_757 2_757
O1 Mn4 O1 180.0 . 2_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(3) .
C1 C2 1.394(4) .
C1 H1 0.9300 .
C2 C3 1.353(4) .
C2 H2 0.9300 .
C3 C4 1.403(4) .
C3 H3 0.9300 .
C4 C12 1.411(3) .
C4 C5 1.421(4) .
C5 C6 1.344(4) .
C5 H5 0.9300 .
C6 C7 1.430(4) .
C6 H6 0.9300 .
C7 C8 1.400(4) .
C7 C11 1.404(3) .
C8 C9 1.365(4) .
C8 H8 0.9300 .
C9 C10 1.395(4) .
C9 H9 0.9300 .
C10 N2 1.323(3) .
C10 H10 0.9300 .
C11 N2 1.367(3) .
C11 C12 1.433(3) .
C12 N1 1.358(3) .
C13 N4 1.319(3) .
C13 C14 1.407(4) .
C13 H13 0.9300 .
C14 C15 1.354(5) .
C14 H14 0.9300 .
C15 C16 1.382(4) .
C15 H15 0.9300 .
C16 C24 1.419(4) .
C16 C17 1.445(4) .
C17 C18 1.331(4) .
C17 H17 0.9300 .
C18 C19 1.430(4) .
C18 H18 0.9300 .
C19 C23 1.401(4) .
C19 C20 1.405(4) .
C20 C21 1.358(4) .
C20 H20 0.9300 .
C21 C22 1.401(4) .
C21 H21 0.9300 .
C22 N3 1.323(3) .
C22 H22 0.9300 .
C23 N3 1.368(3) .
C23 C24 1.433(4) .
C24 N4 1.354(3) .
C25 O2 1.233(3) .
C25 O1 1.288(3) .
C25 C26 1.493(3) .
C26 C31 1.381(4) .
C26 C27 1.386(3) .
C27 C28 1.385(4) .
C27 H27 0.9300 .
C28 C29 1.365(4) .
C28 H28 0.9300 .
C29 C30 1.371(4) .
C29 O3 1.398(3) .
C30 C31 1.384(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.379(4) .
C32 C37 1.380(4) .
C32 O3 1.386(3) .
C33 C34 1.373(4) .
C33 H33 0.9300 .
C34 C35 1.387(4) .
C34 H34 0.9300 .
C35 C36 1.374(4) .
C35 H35 0.9300 .
C36 C37 1.386(4) .
C36 O4 1.396(3) .
C37 H37 0.9300 .
C38 C43 1.376(3) .
C38 C39 1.391(3) .
C38 H38 0.9300 .
C39 C40 1.389(3) .
C39 H39 0.9300 .
C40 C41 1.398(4) .
C40 C44 1.502(3) 2_747
C41 C42 1.370(4) .
C41 H41 0.9300 .
C42 C43 1.380(4) .
C42 H42 0.9300 .
C43 O4 1.377(3) .
C44 O5 1.257(3) .
C44 O6 1.262(3) .
C44 C40 1.502(3) 2_747
C45 C50 1.381(3) .
C45 C46 1.382(3) .
C45 C57 1.508(3) .
C46 C47 1.374(3) .
C46 H46 0.9300 .
C47 C48 1.371(4) .
C47 H47 0.9300 .
C48 C49 1.364(4) .
C48 O9 1.391(3) .
C49 C50 1.391(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.376(4) .
C51 O9 1.379(3) .
C51 C56 1.389(3) .
C52 C53 1.377(4) .
C52 H52 0.9300 .
C53 C54 1.374(4) .
C53 O10 1.395(4) .
C54 C55 1.368(4) .
C54 H54 0.9300 .
C55 C56 1.369(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O7 1.252(3) .
C57 O8 1.264(3) .
C58 O10 1.376(3) 2_466
C58 C59 1.379(4) .
C58 C63 1.382(4) .
C59 C60 1.380(4) .
C59 H59 0.9300 .
C60 C61 1.392(4) .
C60 H60 0.9300 .
C61 C62 1.390(3) .
C61 C64 1.498(3) .
C62 C63 1.384(4) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 O11 1.254(3) .
C64 O12 1.260(3) .
C65 O14 1.257(3) .
C65 O13 1.258(3) .
C65 C66 1.485(3) .
C66 C71 1.384(3) .
C66 C67 1.394(3) .
C67 C68 1.377(4) .
C67 H67 0.9300 .
C68 C69 1.375(4) .
C68 H68 0.9300 .
C69 C70 1.373(4) .
C69 O15 1.401(3) .
C70 C71 1.383(4) .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 O15 1.376(3) .
C72 C73 1.376(4) .
C72 C77 1.387(3) .
C73 C74 1.381(4) .
C73 H73 0.9300 .
C74 C75 1.375(4) .
C74 H74 0.9300 .
C75 C76 1.377(5) .
C75 H75 0.9300 .
C76 C77 1.367(4) .
C76 O16 1.395(3) .
C77 H77 0.9300 .
C78 C83 1.376(4) .
C78 O16 1.377(3) .
C78 C79 1.383(3) .
C79 C80 1.375(3) .
C79 H79 0.9300 .
C80 C81 1.385(3) .
C80 H80 0.9300 .
C81 C82 1.383(3) .
C81 C84 1.495(3) .
C82 C83 1.384(3) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 O17 1.254(3) .
C84 O18 1.257(3) .
N1 Mn1 2.296(2) .
N2 Mn1 2.2566(19) .
N3 Mn3 2.253(2) .
N4 Mn3 2.319(2) .
O1 Mn4 2.2028(16) .
O1 Mn3 2.2486(18) .
O2 Mn3 2.418(2) .
O5 Mn4 2.1436(17) .
O6 Mn3 2.1225(17) .
O7 Mn2 2.2591(16) .
O8 Mn1 2.1623(16) .
O10 C58 1.376(3) 2_466
O11 Mn2 2.1131(16) .
O12 Mn1 2.0863(17) .
O13 Mn2 2.1305(15) .
O13 Mn1 2.4416(18) .
O14 Mn1 2.2260(16) .
O17 Mn4 2.1305(17) .
O18 Mn3 2.1067(17) .
Mn2 O11 2.1131(16) 2_566
Mn2 O13 2.1305(15) 2_566
Mn2 O7 2.2591(16) 2_566
Mn4 O17 2.1305(17) 2_757
Mn4 O5 2.1436(17) 2_757
Mn4 O1 2.2028(17) 2_757
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.3(5) . .
C1 C2 C3 C4 1.3(5) . .
C2 C3 C4 C12 0.3(4) . .
C2 C3 C4 C5 178.6(3) . .
C3 C4 C5 C6 -175.9(3) . .
C12 C4 C5 C6 2.3(4) . .
C4 C5 C6 C7 -0.7(4) . .
C5 C6 C7 C8 178.0(2) . .
C5 C6 C7 C11 -1.6(4) . .
C11 C7 C8 C9 -1.8(4) . .
C6 C7 C8 C9 178.6(3) . .
C7 C8 C9 C10 -0.2(5) . .
C8 C9 C10 N2 1.7(5) . .
C8 C7 C11 N2 2.5(3) . .
C6 C7 C11 N2 -177.9(2) . .
C8 C7 C11 C12 -177.2(2) . .
C6 C7 C11 C12 2.4(3) . .
C3 C4 C12 N1 -2.2(4) . .
C5 C4 C12 N1 179.5(2) . .
C3 C4 C12 C11 176.8(2) . .
C5 C4 C12 C11 -1.5(3) . .
N2 C11 C12 N1 -1.5(3) . .
C7 C11 C12 N1 178.2(2) . .
N2 C11 C12 C4 179.4(2) . .
C7 C11 C12 C4 -0.8(3) . .
N4 C13 C14 C15 1.2(5) . .
C13 C14 C15 C16 -1.2(5) . .
C14 C15 C16 C24 0.3(4) . .
C14 C15 C16 C17 178.4(3) . .
C15 C16 C17 C18 179.5(3) . .
C24 C16 C17 C18 -2.4(4) . .
C16 C17 C18 C19 1.0(4) . .
C17 C18 C19 C23 1.0(4) . .
C17 C18 C19 C20 -179.8(3) . .
C23 C19 C20 C21 -1.0(4) . .
C18 C19 C20 C21 179.8(3) . .
C19 C20 C21 C22 1.7(4) . .
C20 C21 C22 N3 -0.6(4) . .
C20 C19 C23 N3 -0.9(4) . .
C18 C19 C23 N3 178.4(2) . .
C20 C19 C23 C24 179.2(2) . .
C18 C19 C23 C24 -1.5(4) . .
C15 C16 C24 N4 0.5(4) . .
C17 C16 C24 N4 -177.6(2) . .
C15 C16 C24 C23 -180.0(2) . .
C17 C16 C24 C23 1.9(4) . .
N3 C23 C24 N4 -0.3(3) . .
C19 C23 C24 N4 179.6(2) . .
N3 C23 C24 C16 -179.9(2) . .
C19 C23 C24 C16 0.0(3) . .
O2 C25 C26 C31 -161.9(3) . .
O1 C25 C26 C31 25.1(4) . .
O2 C25 C26 C27 24.5(4) . .
O1 C25 C26 C27 -148.6(2) . .
C31 C26 C27 C28 -3.7(4) . .
C25 C26 C27 C28 170.1(3) . .
C26 C27 C28 C29 0.8(4) . .
C27 C28 C29 C30 3.4(5) . .
C27 C28 C29 O3 -178.6(2) . .
C28 C29 C30 C31 -4.7(5) . .
O3 C29 C30 C31 177.3(3) . .
C27 C26 C31 C30 2.4(4) . .
C25 C26 C31 C30 -171.1(3) . .
C29 C30 C31 C26 1.7(4) . .
C37 C32 C33 C34 -2.6(4) . .
O3 C32 C33 C34 174.4(3) . .
C32 C33 C34 C35 0.9(5) . .
C33 C34 C35 C36 1.0(5) . .
C34 C35 C36 C37 -1.1(4) . .
C34 C35 C36 O4 -175.6(3) . .
C33 C32 C37 C36 2.4(4) . .
O3 C32 C37 C36 -174.3(2) . .
C35 C36 C37 C32 -0.5(4) . .
O4 C36 C37 C32 174.1(2) . .
C43 C38 C39 C40 -0.4(4) . .
C38 C39 C40 C41 -1.6(4) . .
C38 C39 C40 C44 179.3(2) . 2_747
C39 C40 C41 C42 2.0(4) . .
C44 C40 C41 C42 -178.8(2) 2_747 .
C40 C41 C42 C43 -0.4(4) . .
C39 C38 C43 O4 -178.2(2) . .
C39 C38 C43 C42 2.1(4) . .
C41 C42 C43 C38 -1.6(4) . .
C41 C42 C43 O4 178.6(2) . .
C50 C45 C46 C47 -0.5(4) . .
C57 C45 C46 C47 175.8(2) . .
C45 C46 C47 C48 -2.5(4) . .
C46 C47 C48 C49 3.4(4) . .
C46 C47 C48 O9 178.3(2) . .
C47 C48 C49 C50 -1.3(5) . .
O9 C48 C49 C50 -175.9(3) . .
C46 C45 C50 C49 2.6(4) . .
C57 C45 C50 C49 -173.7(3) . .
C48 C49 C50 C45 -1.7(5) . .
O9 C51 C52 C53 -177.2(3) . .
C56 C51 C52 C53 -1.4(4) . .
C51 C52 C53 C54 0.0(5) . .
C51 C52 C53 O10 174.3(3) . .
C52 C53 C54 C55 1.3(5) . .
O10 C53 C54 C55 -173.2(3) . .
C53 C54 C55 C56 -1.1(5) . .
C54 C55 C56 C51 -0.3(5) . .
C52 C51 C56 C55 1.5(4) . .
O9 C51 C56 C55 177.8(3) . .
C50 C45 C57 O7 -22.3(3) . .
C46 C45 C57 O7 161.5(2) . .
C50 C45 C57 O8 152.5(2) . .
C46 C45 C57 O8 -23.8(3) . .
O10 C58 C59 C60 178.0(3) 2_466 .
C63 C58 C59 C60 1.6(5) . .
C58 C59 C60 C61 -1.8(4) . .
C59 C60 C61 C62 0.8(4) . .
C59 C60 C61 C64 -178.0(2) . .
C60 C61 C62 C63 0.4(4) . .
C64 C61 C62 C63 179.2(2) . .
O10 C58 C63 C62 -176.5(3) 2_466 .
C59 C58 C63 C62 -0.4(4) . .
C61 C62 C63 C58 -0.6(4) . .
C62 C61 C64 O11 168.0(2) . .
C60 C61 C64 O11 -13.3(3) . .
C62 C61 C64 O12 -11.4(3) . .
C60 C61 C64 O12 167.4(2) . .
O14 C65 C66 C71 172.6(2) . .
O13 C65 C66 C71 -8.5(3) . .
O14 C65 C66 C67 -8.5(3) . .
O13 C65 C66 C67 170.4(2) . .
C71 C66 C67 C68 1.9(4) . .
C65 C66 C67 C68 -177.1(2) . .
C66 C67 C68 C69 -1.3(4) . .
C67 C68 C69 C70 -0.2(4) . .
C67 C68 C69 O15 -178.9(2) . .
C68 C69 C70 C71 1.1(4) . .
O15 C69 C70 C71 179.8(2) . .
C69 C70 C71 C66 -0.5(4) . .
C67 C66 C71 C70 -1.0(4) . .
C65 C66 C71 C70 178.0(2) . .
O15 C72 C73 C74 -177.0(3) . .
C77 C72 C73 C74 0.7(4) . .
C72 C73 C74 C75 0.6(5) . .
C73 C74 C75 C76 -1.9(5) . .
C74 C75 C76 C77 1.8(5) . .
C74 C75 C76 O16 177.0(3) . .
C75 C76 C77 C72 -0.5(4) . .
O16 C76 C77 C72 -175.7(2) . .
O15 C72 C77 C76 177.1(3) . .
C73 C72 C77 C76 -0.8(4) . .
C83 C78 C79 C80 1.9(4) . .
O16 C78 C79 C80 -178.8(3) . .
C78 C79 C80 C81 0.3(4) . .
C79 C80 C81 C82 -2.3(4) . .
C79 C80 C81 C84 177.5(2) . .
C80 C81 C82 C83 2.1(4) . .
C84 C81 C82 C83 -177.7(3) . .
O16 C78 C83 C82 178.7(3) . .
C79 C78 C83 C82 -2.1(5) . .
C81 C82 C83 C78 0.0(5) . .
C82 C81 C84 O17 178.9(2) . .
C80 C81 C84 O17 -0.9(3) . .
C82 C81 C84 O18 -0.7(4) . .
C80 C81 C84 O18 179.4(2) . .
C2 C1 N1 C12 -0.5(4) . .
C2 C1 N1 Mn1 177.9(2) . .
C4 C12 N1 C1 2.3(4) . .
C11 C12 N1 C1 -176.7(2) . .
C4 C12 N1 Mn1 -176.35(18) . .
C11 C12 N1 Mn1 4.6(3) . .
C9 C10 N2 C11 -1.0(4) . .
C9 C10 N2 Mn1 -179.7(2) . .
C7 C11 N2 C10 -1.1(3) . .
C12 C11 N2 C10 178.6(2) . .
C7 C11 N2 Mn1 177.74(17) . .
C12 C11 N2 Mn1 -2.5(3) . .
C21 C22 N3 C23 -1.2(4) . .
C21 C22 N3 Mn3 -178.01(19) . .
C19 C23 N3 C22 1.9(3) . .
C24 C23 N3 C22 -178.2(2) . .
C19 C23 N3 Mn3 178.99(18) . .
C24 C23 N3 Mn3 -1.1(3) . .
C14 C13 N4 C24 -0.4(4) . .
C14 C13 N4 Mn3 177.9(2) . .
C16 C24 N4 C13 -0.5(4) . .
C23 C24 N4 C13 180.0(2) . .
C16 C24 N4 Mn3 -178.95(18) . .
C23 C24 N4 Mn3 1.5(3) . .
O2 C25 O1 Mn4 96.6(3) . .
C26 C25 O1 Mn4 -90.3(3) . .
O2 C25 O1 Mn3 -20.2(3) . .
C26 C25 O1 Mn3 152.90(19) . .
O1 C25 O2 Mn3 18.7(2) . .
C26 C25 O2 Mn3 -154.1(2) . .
C33 C32 O3 C29 158.2(3) . .
C37 C32 O3 C29 -24.9(4) . .
C28 C29 O3 C32 88.4(3) . .
C30 C29 O3 C32 -93.6(3) . .
C38 C43 O4 C36 12.6(4) . .
C42 C43 O4 C36 -167.7(2) . .
C35 C36 O4 C43 -89.2(3) . .
C37 C36 O4 C43 96.2(3) . .
O6 C44 O5 Mn4 -33.5(4) . .
C40 C44 O5 Mn4 147.06(19) 2_747 .
O5 C44 O6 Mn3 10.0(4) . .
C40 C44 O6 Mn3 -170.61(15) 2_747 .
O8 C57 O7 Mn2 51.5(3) . .
C45 C57 O7 Mn2 -134.02(19) . .
O7 C57 O8 Mn1 25.5(3) . .
C45 C57 O8 Mn1 -149.09(16) . .
C52 C51 O9 C48 -19.1(4) . .
C56 C51 O9 C48 164.8(3) . .
C49 C48 O9 C51 -53.3(4) . .
C47 C48 O9 C51 132.0(3) . .
C54 C53 O10 C58 -135.1(3) . 2_466
C52 C53 O10 C58 50.4(5) . 2_466
O12 C64 O11 Mn2 -36.2(4) . .
C61 C64 O11 Mn2 144.55(19) . .
O11 C64 O12 Mn1 9.2(4) . .
C61 C64 O12 Mn1 -171.53(15) . .
O14 C65 O13 Mn2 173.4(11) . .
C66 C65 O13 Mn2 -5.4(14) . .
O14 C65 O13 Mn1 6.9(2) . .
C66 C65 O13 Mn1 -171.92(19) . .
O13 C65 O14 Mn1 -7.7(2) . .
C66 C65 O14 Mn1 171.21(17) . .
C73 C72 O15 C69 -10.7(4) . .
C77 C72 O15 C69 171.5(3) . .
C70 C69 O15 C72 100.7(3) . .
C68 C69 O15 C72 -80.6(3) . .
C83 C78 O16 C76 1.3(5) . .
C79 C78 O16 C76 -177.9(3) . .
C77 C76 O16 C78 -100.0(3) . .
C75 C76 O16 C78 84.7(4) . .
O18 C84 O17 Mn4 2.9(7) . .
C81 C84 O17 Mn4 -176.7(4) . .
O17 C84 O18 Mn3 -6.0(3) . .
C81 C84 O18 Mn3 173.59(16) . .
C64 O12 Mn1 O8 -24.3(3) . .
C64 O12 Mn1 O14 95.7(2) . .
C64 O12 Mn1 N2 -178.6(2) . .
C64 O12 Mn1 N1 -106.0(2) . .
C64 O12 Mn1 O13 43.3(2) . .
C57 O8 Mn1 O12 -14.7(2) . .
C57 O8 Mn1 O14 -136.56(15) . .
C57 O8 Mn1 N2 137.41(15) . .
C57 O8 Mn1 N1 66.80(15) . .
C57 O8 Mn1 O13 -82.30(15) . .
C65 O14 Mn1 O12 -68.79(15) . .
C65 O14 Mn1 O8 81.88(14) . .
C65 O14 Mn1 N2 -165.15(15) . .
C65 O14 Mn1 N1 178.97(17) . .
C65 O14 Mn1 O13 4.12(12) . .
C10 N2 Mn1 O12 -93.1(2) . .
C11 N2 Mn1 O12 88.20(16) . .
C10 N2 Mn1 O8 102.4(2) . .
C11 N2 Mn1 O8 -76.38(17) . .
C10 N2 Mn1 O14 8.9(2) . .
C11 N2 Mn1 O14 -169.88(16) . .
C10 N2 Mn1 N1 -177.7(2) . .
C11 N2 Mn1 N1 3.56(15) . .
C10 N2 Mn1 O13 -4.5(2) . .
C11 N2 Mn1 O13 176.72(13) . .
C1 N1 Mn1 O12 78.5(2) . .
C12 N1 Mn1 O12 -102.99(17) . .
C1 N1 Mn1 O8 -67.6(2) . .
C12 N1 Mn1 O8 110.91(17) . .
C1 N1 Mn1 O14 -166.3(2) . .
C12 N1 Mn1 O14 12.2(3) . .
C1 N1 Mn1 N2 177.2(2) . .
C12 N1 Mn1 N2 -4.30(16) . .
C1 N1 Mn1 O13 5.8(3) . .
C12 N1 Mn1 O13 -175.77(14) . .
C65 O13 Mn1 O12 106.00(13) . .
Mn2 O13 Mn1 O12 -72.28(7) . .
C65 O13 Mn1 O8 -105.62(13) . .
Mn2 O13 Mn1 O8 76.10(7) . .
C65 O13 Mn1 O14 -4.09(12) . .
Mn2 O13 Mn1 O14 177.63(10) . .
C65 O13 Mn1 N2 12.15(17) . .
Mn2 O13 Mn1 N2 -166.14(8) . .
C65 O13 Mn1 N1 179.77(14) . .
Mn2 O13 Mn1 N1 1.49(16) . .
C64 O11 Mn2 O11 108(100) . 2_566
C64 O11 Mn2 O13 -10.0(3) . .
C64 O11 Mn2 O13 170.0(3) . 2_566
C64 O11 Mn2 O7 -100.2(3) . 2_566
C64 O11 Mn2 O7 79.8(3) . .
C65 O13 Mn2 O11 72.8(13) . 2_566
Mn1 O13 Mn2 O11 -120.86(8) . 2_566
C65 O13 Mn2 O11 -107.2(13) . .
Mn1 O13 Mn2 O11 59.14(8) . .
C65 O13 Mn2 O13 -160(100) . 2_566
Mn1 O13 Mn2 O13 6(100) . 2_566
C65 O13 Mn2 O7 -19.1(13) . 2_566
Mn1 O13 Mn2 O7 147.19(7) . 2_566
C65 O13 Mn2 O7 160.9(13) . .
Mn1 O13 Mn2 O7 -32.81(7) . .
C57 O7 Mn2 O11 52.2(2) . 2_566
C57 O7 Mn2 O11 -127.8(2) . .
C57 O7 Mn2 O13 -38.6(2) . .
C57 O7 Mn2 O13 141.4(2) . 2_566
C57 O7 Mn2 O7 -138(100) . 2_566
C84 O18 Mn3 O6 -71.56(17) . .
C84 O18 Mn3 O1 32.86(19) . .
C84 O18 Mn3 N3 176.88(17) . .
C84 O18 Mn3 N4 -176.2(2) . .
C84 O18 Mn3 O2 89.96(17) . .
C44 O6 Mn3 O18 90.2(2) . .
C44 O6 Mn3 O1 -23.8(2) . .
C44 O6 Mn3 N3 -178.9(2) . .
C44 O6 Mn3 N4 -107.4(2) . .
C44 O6 Mn3 O2 -36.3(3) . .
C25 O1 Mn3 O18 97.13(15) . .
Mn4 O1 Mn3 O18 -49.92(9) . .
C25 O1 Mn3 O6 -163.72(14) . .
Mn4 O1 Mn3 O6 49.23(9) . .
C25 O1 Mn3 N3 -20.08(19) . .
Mn4 O1 Mn3 N3 -167.13(8) . .
C25 O1 Mn3 N4 -74.08(15) . .
Mn4 O1 Mn3 N4 138.87(8) . .
C25 O1 Mn3 O2 10.47(14) . .
Mn4 O1 Mn3 O2 -136.58(10) . .
C22 N3 Mn3 O18 -4.1(2) . .
C23 N3 Mn3 O18 179.11(17) . .
C22 N3 Mn3 O6 -97.9(2) . .
C23 N3 Mn3 O6 85.29(17) . .
C22 N3 Mn3 O1 120.72(19) . .
C23 N3 Mn3 O1 -56.1(2) . .
C22 N3 Mn3 N4 178.2(2) . .
C23 N3 Mn3 N4 1.38(16) . .
C22 N3 Mn3 O2 95.8(2) . .
C23 N3 Mn3 O2 -81.05(17) . .
C13 N4 Mn3 O18 172.9(2) . .
C24 N4 Mn3 O18 -8.8(4) . .
C13 N4 Mn3 O6 67.8(2) . .
C24 N4 Mn3 O6 -113.85(18) . .
C13 N4 Mn3 O1 -33.9(2) . .
C24 N4 Mn3 O1 144.40(18) . .
C13 N4 Mn3 N3 -179.8(2) . .
C24 N4 Mn3 N3 -1.52(16) . .
C13 N4 Mn3 O2 -90.4(2) . .
C24 N4 Mn3 O2 87.94(17) . .
C25 O2 Mn3 O18 -121.67(16) . .
C25 O2 Mn3 O6 3.8(3) . .
C25 O2 Mn3 O1 -10.96(14) . .
C25 O2 Mn3 N3 149.40(16) . .
C25 O2 Mn3 N4 76.71(16) . .
C84 O17 Mn4 O17 -78(100) . 2_757
C84 O17 Mn4 O5 66.3(5) . .
C84 O17 Mn4 O5 -113.7(5) . 2_757
C84 O17 Mn4 O1 -24.0(5) . .
C84 O17 Mn4 O1 156.0(5) . 2_757
C44 O5 Mn4 O17 151.5(3) . 2_757
C44 O5 Mn4 O17 -28.5(3) . .
C44 O5 Mn4 O5 -21(100) . 2_757
C44 O5 Mn4 O1 59.3(3) . .
C44 O5 Mn4 O1 -120.7(3) . 2_757
C25 O1 Mn4 O17 101.0(3) . 2_757
Mn3 O1 Mn4 O17 -145.33(8) . 2_757
C25 O1 Mn4 O17 -79.0(3) . .
Mn3 O1 Mn4 O17 34.67(8) . .
C25 O1 Mn4 O5 -167.4(3) . .
Mn3 O1 Mn4 O5 -53.68(8) . .
C25 O1 Mn4 O5 12.6(3) . 2_757
Mn3 O1 Mn4 O5 126.32(8) . 2_757
C25 O1 Mn4 O1 28(100) . 2_757
Mn3 O1 Mn4 O1 142(100) . 2_757
